High-pressure transitions in bulk mercury: a density functional study

We provide a consistent treatment of the known solid-state phases of mercury to high pressure to determine the phase changes at 0 K by using the local density approximation (LDA). We obtain good agreement with experimental measurements demonstrating that LDA performs well in the repulsive region of the inter-atomic interaction. The known alpha-, beta-, gamma-, and delta-phases of mercury differ energetically by no more than 0.04 eV and therefore provide a challenge to future high accuracy calculations using either wavefunction or density functional-based approximations.